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PUBCHEM-ZINC06044974

 MMsINC code: MMs03511442
Type: Neutral
Formula: C21H21N3O2
SMILES:   OC(=O)C1N(CCC1)C(c1ncccc1C)c1cc2c(nc1)cccc2
InChI:   InChI=1/C21H21N3O2/c1-14-6-4-10-22-19(14)20(24-11-5-9-18(24)21(25)26)16-12-15-7-2-3-8-17(15)23-13-16/h2-4,6-8,10,12-13,18,20H,5,9,11H2,1H3,(H,25,26)/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -3.21624  SlogP: 3.67212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229091  Sterimol/B1: 2.18419  Sterimol/B2: 3.48224  Sterimol/B3: 6.76537
  Sterimol/B4: 8.01452  Sterimol/L: 14.9443 
 
 Surface and Volume Properties
  Accessible surface: 573.632  Positive charged surface: 381.969  Negative charged surface: 187.451  Volume: 336.75
  Hydrophobic surface: 487.893  Hydrophilic surface: 85.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03511443
PUBCHEM-ZINC06044974